diethyl 2-methyl-2-[(2R,5S)-5-(2,2,5-trimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2,5-dihydrofuran-2-yl]propanedioate

C19H26O9 — CID 101348355

IUPACdiethyl 2-methyl-2-[(2R,5S)-5-(2,2,5-trimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2,5-dihydrofuran-2-yl]propanedioate
SMILESCCOC(=O)C(C)(C(=O)OCC)[C@H]1C=C[C@@H](C2(C)C(=O)OC(C)(C)OC2=O)O1
InChIInChI=1S/C19H26O9/c1-7-24-13(20)18(5,14(21)25-8-2)11-9-10-12(26-11)19(6)15(22)27-17(3,4)28-16(19)23/h9-12H,7-8H2,1-6H3/t11-,12+/m1/s1
InChIKeyKOJVQTRGLADUMS-NEPJUHHUSA-N
MW398.41 g/mol
LogP1.28
Rot. Bonds6

About diethyl 2-methyl-2-[(2R,5S)-5-(2,2,5-trimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2,5-dihydrofuran-2-yl]propanedioate

diethyl 2-methyl-2-[(2R,5S)-5-(2,2,5-trimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2,5-dihydrofuran-2-yl]propanedioate (PubChem CID 101348355) has the molecular formula C19H26O9 and a molecular weight of 398.41 g/mol. Its IUPAC name is diethyl 2-methyl-2-[(2R,5S)-5-(2,2,5-trimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2,5-dihydrofuran-2-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-methyl-2-[(2R,5S)-5-(2,2,5-trimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2,5-dihydrofuran-2-yl]propanedioate
PubChem CID101348355
Molecular FormulaC19H26O9
Molecular Weight398.41 g/mol
Exact Mass398.16
IUPAC Namediethyl 2-methyl-2-[(2R,5S)-5-(2,2,5-trimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2,5-dihydrofuran-2-yl]propanedioate
SMILESCCOC(=O)C(C)(C(=O)OCC)[C@H]1C=C[C@@H](C2(C)C(=O)OC(C)(C)OC2=O)O1
InChIInChI=1S/C19H26O9/c1-7-24-13(20)18(5,14(21)25-8-2)11-9-10-12(26-11)19(6)15(22)27-17(3,4)28-16(19)23/h9-12H,7-8H2,1-6H3/t11-,12+/m1/s1
InChIKeyKOJVQTRGLADUMS-NEPJUHHUSA-N
XLogP1.28
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-[(E,1R)-1-acetyloxy-4-methylpent-2-enyl]-2-methylpropanedioate
CID 15185853
dimethyl 2-[(E,1S)-1-acetyloxybut-2-enyl]-2-methylpropanedioate
CID 101109046
5-(1-Methoxyprop-2-enyl)-2,2,5-trimethyl-1,3-dioxane-4,6-dione
CID 15355817
5-(1-Ethoxyprop-2-enyl)-2,2,5-trimethyl-1,3-dioxane-4,6-dione
CID 15355820
4-(5-Ethoxycarbonyl-2-oxo-1,3-dioxan-5-yl)but-2-enyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate
CID 134490873
[(Z)-4-[5-[2-(2-methoxyethoxy)ethoxycarbonyl]-2-oxo-1,3-dioxan-5-yl]but-2-enyl] 5-methyl-2-oxo-1,3-dioxane-5-carboxylate
CID 148605418
[(Z)-4-(2-oxo-5-prop-2-ynoxycarbonyl-1,3-dioxan-5-yl)but-2-enyl] 5-methyl-2-oxo-1,3-dioxane-5-carboxylate
CID 173695106
dimethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]-2-[(Z)-4-(oxan-2-yloxy)but-2-enyl]propanedioate
CID 10093213
dimethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]-2-[(E)-4-(oxan-2-yloxy)but-2-enyl]propanedioate
CID 10093214
dimethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-[(E)-4-(oxan-2-yloxy)but-2-enyl]propanedioate
CID 10340806
[(2R,3S,6S)-6-[5-[(2S,3R,6R)-3-acetyloxy-2-methyl-3,6-dihydro-2H-pyran-6-yl]-2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl]-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate
CID 10389145
dimethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-[(Z)-4-(oxan-2-yloxy)but-2-enyl]propanedioate
CID 10408559

Frequently Asked Questions

What is the IUPAC name of diethyl 2-methyl-2-[(2R,5S)-5-(2,2,5-trimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2,5-dihydrofuran-2-yl]propanedioate?
The IUPAC name of diethyl 2-methyl-2-[(2R,5S)-5-(2,2,5-trimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2,5-dihydrofuran-2-yl]propanedioate (CID 101348355) is diethyl 2-methyl-2-[(2R,5S)-5-(2,2,5-trimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2,5-dihydrofuran-2-yl]propanedioate.
What is the SMILES notation for diethyl 2-methyl-2-[(2R,5S)-5-(2,2,5-trimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2,5-dihydrofuran-2-yl]propanedioate?
The canonical SMILES for diethyl 2-methyl-2-[(2R,5S)-5-(2,2,5-trimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2,5-dihydrofuran-2-yl]propanedioate is CCOC(=O)C(C)(C(=O)OCC)[C@H]1C=C[C@@H](C2(C)C(=O)OC(C)(C)OC2=O)O1.
What is the InChIKey of diethyl 2-methyl-2-[(2R,5S)-5-(2,2,5-trimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2,5-dihydrofuran-2-yl]propanedioate?
The InChIKey is KOJVQTRGLADUMS-NEPJUHHUSA-N. The full InChI is InChI=1S/C19H26O9/c1-7-24-13(20)18(5,14(21)25-8-2)11-9-10-12(26-11)19(6)15(22)27-17(3,4)28-16(19)23/h9-12H,7-8H2,1-6H3/t11-,12+/m1/s1.
What are the key properties of diethyl 2-methyl-2-[(2R,5S)-5-(2,2,5-trimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2,5-dihydrofuran-2-yl]propanedioate?
diethyl 2-methyl-2-[(2R,5S)-5-(2,2,5-trimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2,5-dihydrofuran-2-yl]propanedioate has a molecular weight of 398.41 g/mol, XLogP of 1.28, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-methyl-2-[(2R,5S)-5-(2,2,5-trimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2,5-dihydrofuran-2-yl]propanedioate is sourced from PubChem (CID 101348355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).